FMO DATABASE

FMODB ID: 2249R

Calculation Name: 1CMX-A-Xray372

Preferred Name:

Target Type:

Ligand Name: amino-acetaldehyde

ligand 3-letter code: GLZ

PDB ID: 1CMX

Chain ID: A

ChEMBL ID:

UniProt ID: P0CG48

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2548122.205729
FMO2-HF: Nuclear repulsion	2465229.317614
FMO2-HF: Total energy	-82892.888116
FMO2-MP2: Total energy	-83138.370835

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-158.798	-156.252	0.232	-0.865	-1.913	-0.002

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.942 / q_NPA : 0.952

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	VAL	0	0.008	0.014	3.822	1.523	3.162	-0.021	-0.709	-0.909	-0.001
4	A	9	VAL	0	0.029	0.010	6.765	-0.366	-0.366	0.000	0.000	0.000	0.000
5	A	10	PRO	0	-0.022	-0.005	10.336	0.014	0.014	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.058	0.030	12.488	0.551	0.551	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.666	-0.758	14.816	-11.626	-11.626	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.015	0.007	18.609	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.013	-0.031	20.957	0.716	0.716	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.051	0.017	22.184	-0.370	-0.370	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.894	-0.927	23.297	-11.396	-11.396	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.075	0.046	17.769	-0.190	-0.190	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.030	-0.021	17.715	-0.469	-0.469	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.009	-0.013	20.120	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.090	-0.034	19.862	-0.265	-0.265	0.000	0.000	0.000	0.000
16	A	21	PHE	0	0.015	-0.017	13.197	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.009	0.003	18.061	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.047	-0.025	20.313	0.178	0.178	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.853	0.934	16.788	14.787	14.787	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.021	-0.010	15.262	-0.308	-0.308	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.034	-0.008	19.111	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.067	-0.004	22.518	0.408	0.408	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.879	0.917	24.457	9.392	9.392	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.016	-0.031	27.863	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.966	-0.968	29.420	-8.127	-8.127	0.000	0.000	0.000	0.000
26	A	31	TRP	0	-0.026	-0.008	28.314	0.173	0.173	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.036	0.013	26.392	-0.192	-0.192	0.000	0.000	0.000	0.000
28	A	33	TYR	0	0.011	-0.007	21.344	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.017	-0.007	25.877	0.169	0.169	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.851	-0.937	27.561	-9.913	-9.913	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.047	-0.019	28.484	0.306	0.306	0.000	0.000	0.000	0.000
32	A	37	TYR	0	0.002	-0.013	29.921	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.023	-0.031	32.281	0.037	0.037	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.005	0.006	31.196	0.030	0.030	0.000	0.000	0.000	0.000
35	A	40	THR	0	-0.037	-0.035	34.575	0.053	0.053	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.864	-0.919	38.240	-7.056	-7.056	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.020	-0.005	39.782	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.903	-0.966	41.667	-6.510	-6.510	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.027	0.014	37.387	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.045	-0.007	35.247	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.008	-0.001	38.099	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.107	-0.045	37.476	0.083	0.083	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.009	-0.004	31.613	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.015	0.003	33.105	0.186	0.186	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.802	0.884	34.143	7.571	7.571	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.034	-0.037	34.058	0.110	0.110	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.005	-0.015	29.692	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.805	0.878	28.764	9.041	9.041	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.016	0.015	24.413	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.011	0.001	25.725	0.161	0.161	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.036	-0.015	19.831	-0.341	-0.341	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.005	0.001	22.089	0.411	0.411	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.030	-0.015	18.454	-0.616	-0.616	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.017	0.005	20.761	0.475	0.475	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.058	0.025	20.716	-0.698	-0.698	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.075	-0.024	17.219	0.089	0.089	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.013	-0.006	20.445	-0.208	-0.208	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.958	-0.993	28.419	-9.637	-9.637	0.000	0.000	0.000	0.000
59	A	79	VAL	0	0.037	0.030	24.539	0.151	0.151	0.000	0.000	0.000	0.000
60	A	80	ILE	0	-0.001	0.006	20.052	-0.361	-0.361	0.000	0.000	0.000	0.000
61	A	81	TRP	0	-0.035	-0.028	16.905	-0.212	-0.212	0.000	0.000	0.000	0.000
62	A	82	PHE	0	-0.001	-0.005	14.009	-0.311	-0.311	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.839	0.929	12.012	19.026	19.026	0.000	0.000	0.000	0.000
64	A	84	GLN	0	-0.047	-0.038	8.662	0.534	0.534	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.054	-0.053	7.267	0.507	0.507	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.040	-0.010	2.733	-5.893	-5.427	0.250	-0.082	-0.634	-0.001
67	A	87	LYS	1	0.864	0.914	4.443	29.511	29.666	-0.001	-0.022	-0.132	0.000
68	A	88	ASN	0	-0.008	-0.026	6.303	0.162	0.162	0.000	0.000	0.000	0.000
69	A	89	ALA	0	0.015	0.016	6.992	1.498	1.498	0.000	0.000	0.000	0.000
70	A	90	CYS	0	-0.047	0.009	9.038	0.734	0.734	0.000	0.000	0.000	0.000
71	A	91	GLY	0	0.107	0.042	12.400	0.705	0.705	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.016	0.006	9.991	0.599	0.599	0.000	0.000	0.000	0.000
73	A	93	TYR	0	0.036	0.004	8.443	-0.539	-0.539	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.012	0.037	13.731	0.711	0.711	0.000	0.000	0.000	0.000
75	A	95	ILE	0	0.032	0.033	16.097	0.724	0.724	0.000	0.000	0.000	0.000
76	A	96	LEU	0	0.015	0.008	12.985	0.500	0.500	0.000	0.000	0.000	0.000
77	A	97	HIS	0	-0.018	0.004	16.477	0.422	0.422	0.000	0.000	0.000	0.000
78	A	98	SER	0	0.035	0.005	19.430	0.672	0.672	0.000	0.000	0.000	0.000
79	A	99	LEU	0	0.007	0.008	19.463	0.547	0.547	0.000	0.000	0.000	0.000
80	A	100	SER	0	-0.023	-0.037	19.331	0.244	0.244	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.086	-0.043	22.011	0.387	0.387	0.000	0.000	0.000	0.000
82	A	102	ASN	0	0.023	0.007	24.866	0.726	0.726	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.045	0.016	24.657	0.123	0.123	0.000	0.000	0.000	0.000
84	A	104	SER	0	-0.024	-0.005	26.718	0.133	0.133	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.027	-0.012	27.041	0.252	0.252	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.005	0.011	22.578	-0.140	-0.140	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.844	-0.911	25.914	-8.951	-8.951	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.054	-0.028	26.415	-0.367	-0.367	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.012	0.005	26.422	0.144	0.144	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.025	-0.004	22.745	-0.305	-0.305	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.874	-0.953	18.087	-13.992	-13.992	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.029	-0.016	17.535	-0.484	-0.484	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.779	-0.865	19.825	-10.758	-10.758	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.040	-0.026	21.688	0.464	0.464	0.000	0.000	0.000	0.000
95	A	115	PHE	0	-0.052	-0.016	15.880	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.002	-0.009	20.003	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	117	LYS	1	0.861	0.906	22.052	10.595	10.595	0.000	0.000	0.000	0.000
98	A	118	SER	0	0.020	0.022	21.640	0.121	0.121	0.000	0.000	0.000	0.000
99	A	119	GLN	0	-0.020	0.014	17.813	0.270	0.270	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.027	-0.010	22.777	0.152	0.152	0.000	0.000	0.000	0.000
101	A	121	ASP	-1	-0.976	-0.972	26.237	-10.295	-10.295	0.000	0.000	0.000	0.000
102	A	122	THR	0	-0.075	-0.059	23.836	0.078	0.078	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.093	-0.040	26.142	0.163	0.163	0.000	0.000	0.000	0.000
104	A	124	SER	0	-0.018	-0.017	20.712	0.195	0.195	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.022	-0.025	18.777	0.290	0.290	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.924	0.947	22.059	10.204	10.204	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.043	-0.031	22.723	0.167	0.167	0.000	0.000	0.000	0.000
108	A	128	ARG	1	0.968	1.004	19.908	13.813	13.813	0.000	0.000	0.000	0.000
109	A	129	PHE	0	0.070	0.028	15.943	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.834	-0.925	14.157	-18.277	-18.277	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.802	-0.868	13.502	-19.278	-19.278	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.038	0.013	9.904	-1.067	-1.067	0.000	0.000	0.000	0.000
113	A	133	THR	0	-0.028	-0.029	11.535	-1.351	-1.351	0.000	0.000	0.000	0.000
114	A	134	THR	0	0.015	-0.008	12.191	0.362	0.362	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.829	-0.890	7.795	-30.612	-30.612	0.000	0.000	0.000	0.000
116	A	136	GLN	0	-0.036	-0.013	8.558	-2.910	-2.910	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.047	0.031	10.347	0.150	0.150	0.000	0.000	0.000	0.000
118	A	138	VAL	0	0.028	0.019	7.676	0.388	0.388	0.000	0.000	0.000	0.000
119	A	139	LEU	0	-0.028	-0.033	3.650	-1.163	-0.877	0.004	-0.052	-0.238	0.000
120	A	140	ASN	0	-0.058	-0.043	7.419	-0.582	-0.582	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.113	0.079	10.743	0.876	0.876	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.023	-0.008	5.880	0.563	0.563	0.000	0.000	0.000	0.000
123	A	143	LYS	1	0.815	0.902	7.243	27.408	27.408	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.942	-0.960	9.532	-16.313	-16.313	0.000	0.000	0.000	0.000
125	A	145	ASN	0	-0.054	-0.034	12.054	2.024	2.024	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.005	-0.007	9.116	0.220	0.220	0.000	0.000	0.000	0.000
127	A	147	GLN	0	-0.008	-0.007	11.383	0.132	0.132	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.059	0.036	14.606	0.318	0.318	0.000	0.000	0.000	0.000
129	A	149	PHE	0	-0.060	-0.023	10.337	0.074	0.074	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.024	-0.010	13.371	-0.102	-0.102	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.053	-0.009	15.265	0.657	0.657	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.043	0.022	18.610	-0.297	-0.297	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.122	-0.072	21.400	0.345	0.345	0.000	0.000	0.000	0.000
134	A	154	SER	0	-0.080	-0.067	21.011	0.148	0.148	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.947	-0.976	19.553	-12.112	-12.112	0.000	0.000	0.000	0.000
136	A	156	ALA	0	-0.022	-0.007	14.707	-0.308	-0.308	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.020	0.010	13.986	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.898	-0.951	10.930	-19.371	-19.371	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.023	-0.005	6.563	-0.402	-0.402	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.042	-0.029	7.260	-1.180	-1.180	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.006	0.003	8.614	-0.444	-0.444	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.874	-0.927	11.810	-22.303	-22.303	0.000	0.000	0.000	0.000
143	A	163	THR	0	0.042	0.012	13.308	0.958	0.958	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.050	-0.016	15.784	0.529	0.529	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.021	0.030	17.307	0.691	0.691	0.000	0.000	0.000	0.000
146	A	166	HIS	0	-0.050	-0.058	14.370	-1.544	-1.544	0.000	0.000	0.000	0.000
147	A	167	TYR	0	0.001	-0.033	15.236	0.891	0.891	0.000	0.000	0.000	0.000
148	A	168	ILE	0	-0.027	-0.003	17.372	-0.554	-0.554	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.023	-0.017	19.737	0.107	0.107	0.000	0.000	0.000	0.000
150	A	170	TYR	0	-0.035	-0.030	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	171	VAL	0	0.026	-0.002	24.564	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.829	-0.909	27.276	-9.017	-9.017	0.000	0.000	0.000	0.000
153	A	173	GLU	-1	-0.901	-0.950	27.259	-10.062	-10.062	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.071	-0.026	30.257	0.532	0.532	0.000	0.000	0.000	0.000
155	A	175	GLY	0	-0.014	-0.013	33.242	0.070	0.070	0.000	0.000	0.000	0.000
156	A	176	GLY	0	-0.063	-0.013	32.450	0.184	0.184	0.000	0.000	0.000	0.000
157	A	177	ILE	0	0.030	0.023	29.945	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	178	PHE	0	0.023	0.003	25.706	0.016	0.016	0.000	0.000	0.000	0.000
159	A	179	GLU	-1	-0.690	-0.784	23.235	-11.282	-11.282	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.059	-0.040	20.130	-0.246	-0.246	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.701	-0.840	16.715	-16.123	-16.123	0.000	0.000	0.000	0.000
162	A	182	GLY	0	0.025	0.028	14.022	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	183	ARG	1	0.849	0.903	10.667	21.015	21.015	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.015	0.016	14.689	0.085	0.085	0.000	0.000	0.000	0.000
165	A	185	LEU	0	-0.014	-0.025	14.290	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.068	-0.031	17.783	-0.168	-0.168	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.004	0.010	19.780	0.510	0.510	0.000	0.000	0.000	0.000
168	A	188	PRO	0	-0.022	0.000	20.841	0.030	0.030	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.012	0.004	22.883	0.243	0.243	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.028	-0.013	25.693	0.284	0.284	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.005	-0.019	28.301	0.056	0.056	0.000	0.000	0.000	0.000
172	A	192	GLY	0	-0.003	0.002	31.208	0.291	0.291	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.878	0.922	33.780	7.556	7.556	0.000	0.000	0.000	0.000
174	A	194	SER	0	0.024	0.003	34.741	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.847	-0.914	36.529	-6.925	-6.925	0.000	0.000	0.000	0.000
176	A	196	PRO	0	-0.049	-0.039	39.458	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	197	THR	0	-0.117	-0.058	41.240	0.147	0.147	0.000	0.000	0.000	0.000
178	A	198	ALA	0	0.008	0.015	37.648	0.039	0.039	0.000	0.000	0.000	0.000
179	A	199	THR	0	-0.071	-0.064	39.071	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.763	-0.861	34.069	-8.231	-8.231	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.028	0.018	28.254	0.102	0.102	0.000	0.000	0.000	0.000
182	A	202	ILE	0	0.027	0.013	32.013	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.896	-0.907	34.169	-7.194	-7.194	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.051	0.040	33.724	0.213	0.213	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.837	-0.924	34.796	-7.697	-7.697	0.000	0.000	0.000	0.000
186	A	206	LEU	0	-0.024	-0.013	33.425	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.011	0.010	29.234	-0.237	-0.237	0.000	0.000	0.000	0.000
188	A	208	ARG	1	0.881	0.936	31.322	7.537	7.537	0.000	0.000	0.000	0.000
189	A	209	VAL	0	0.002	0.002	33.481	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.817	0.893	25.705	10.576	10.576	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.026	-0.005	27.807	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.016	-0.013	29.815	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	213	SER	0	-0.041	-0.019	30.983	0.088	0.088	0.000	0.000	0.000	0.000
194	A	214	TYR	0	-0.054	-0.032	25.114	-0.129	-0.129	0.000	0.000	0.000	0.000
195	A	215	MET	0	-0.024	-0.015	28.922	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	216	GLU	-1	-0.889	-0.924	30.865	-7.993	-7.993	0.000	0.000	0.000	0.000
197	A	217	ASN	0	-0.043	-0.026	28.866	-0.226	-0.226	0.000	0.000	0.000	0.000
198	A	218	ALA	0	0.009	-0.005	29.146	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	219	ASN	0	-0.065	-0.055	30.192	0.003	0.003	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.952	-0.956	33.162	-8.487	-8.487	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-1.017	-1.002	27.641	-10.453	-10.453	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.966	-0.959	31.794	-8.337	-8.337	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.085	-0.040	27.087	-0.181	-0.181	0.000	0.000	0.000	0.000
204	A	224	LEU	0	0.023	-0.007	29.294	0.106	0.106	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.075	-0.037	23.308	0.236	0.236	0.000	0.000	0.000	0.000
206	A	226	PHE	0	0.067	0.011	24.671	-0.392	-0.392	0.000	0.000	0.000	0.000
207	A	227	ALA	0	-0.005	0.012	23.501	0.263	0.263	0.000	0.000	0.000	0.000
208	A	228	MET	0	-0.003	-0.002	24.545	-0.191	-0.191	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.001	0.012	21.700	0.169	0.169	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.010	0.002	25.492	-0.148	-0.148	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.041	0.001	24.168	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	232	GLY	0	0.051	0.008	27.056	0.184	0.184	0.000	0.000	0.000	0.000
213	A	233	PRO	0	-0.023	-0.001	30.147	-0.180	-0.180	0.000	0.000	0.000	0.000
214	A	234	ASN	0	-0.043	-0.026	29.823	0.132	0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)